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Chemical ID: 6596874
Chemical ID:
6596874
Name [?]:
(2,6-diethylphenyl)carbamoylmethyl 4-morpholino-3-nitro-benzoate
SMILES [?]:
CCc1cccc(c1NC(=O)COC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCOCC3)CC
InChi [?]:
InChI=1/C23H27N3O6/c1-3-16-6-5-7-17(4-2)22(16)24-21(27)15-32-23(28)18-8-9-19(20(14-18)26(29)30)25-10-12-31-13-11-25/h5-9,14H,3-4,10-13,15H2,1-2H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,32,2,31,5,4,6,17,18,26,30,27,29,21,12,3,7,16,19,20,10,8,14,9,25,22,11,15,23,24,28,13/E:(1,2)(3,4)(6,7)(10,11)(12,13)(16,17)(29,30)/CRV:26.5/rA:32nCCCCCCCCNCOCOCOCCCCCCN+OO-NCCOCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;d22;s22;s19;s25;s26;s27;s28;s25s29;s7;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27N3O6 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.6736 |
Area: | 681.682 |
Solvation: | -11.3684 |
Coulombic: | -65.1 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 441.477 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 3.65 |
LogP (Chemaxon): | 2.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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